PC-Compounds ::= {
{
id {
id cid 70073954
},
atoms {
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element {
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o,
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bonds {
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single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 1,
top 14,
bottom 15,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 16,
bottom 23,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 13,
top 18,
bottom 20,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 14,
top 17,
bottom 21,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 16,
top 26,
bottom 19,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 15,
bottom 24,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 17,
top 28,
bottom 25,
below 54,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 3,
top 30,
bottom 28,
below 79,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 3,
top 38,
bottom 6,
below 86,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 8,
top 40,
bottom 37,
below 87,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 9,
top 38,
bottom 42,
below 90,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 6,
top 44,
bottom 42,
below 91,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 10,
top 41,
bottom 40,
below 92,
parity counterclockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
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102,
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105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115
},
conformers {
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},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
13,
14,
15,
16,
17,
18,
19,
31,
37,
38,
40,
41,
42
},
aid2 {
1,
52,
27,
53,
29,
2,
54,
3,
3,
8,
9,
44,
10
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 121, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 12
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 16
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07C3C000000000000000000000000000001820000003460
C1000000000060C00000001A00000800000F54B08003020800000600880220D208000000002000
000008000000481104020021002250000580000E3103C0E0FC0F8000000000000000C000060000
30000184000C000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[(2R,3S,4R,5S,6S)-3,5-b
is(ethoxymethoxy)-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-14-(ethoxymethox
y)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclop
enta[a]phenanthren-17-yl]-2H-furan-5-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[[(2R,3S,4R,5S,6S)-3,5-
bis(ethoxymethoxy)-4-methoxy-6-methyl-2-oxanyl]oxy]-14-(ethoxymethoxy)-17-hydr
oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phe
nanthren-17-yl]-2H-furan-5-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[(3S,5R,8R,9S,10S,13<
I>R,14S,17S)-3-[(2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-4-methoxy-6-methyloxan-2-yl]oxy-14-(ethoxymetho
xy)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[(2R,3S,4R,5S,6S)-3,5-b
is(ethoxymethoxy)-4-methoxy-6-methyloxan-2-yl]oxy-14-(ethoxymethoxy)-17-hydrox
y-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phena
nthren-17-yl]-2H-furan-5-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[(2R,3S,4R,5S,6S)-3,5-b
is(ethoxymethoxy)-4-methoxy-6-methyl-oxan-2-yl]oxy-14-(ethoxymethoxy)-10,13-di
methyl-17-oxidanyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phe
nanthren-17-yl]-2H-furan-5-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[(2R,3S,4R,5S,6S)-3,5-b
is(ethoxymethoxy)-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-14-(ethoxymethox
y)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclop
enta[a]phenanthren-17-yl]-2H-furan-5-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C39H64O12/c1-8-43-22-47-32-25(4)50-35(34(33(32)42
-7)48-23-44-9-2)51-28-13-15-36(5)26(19-28)11-12-30-29(36)14-16-37(6)38(41,27-2
0-31(40)46-21-27)17-18-39(30,37)49-24-45-10-3/h20,25-26,28-30,32-35,41H,8-19,2
1-24H2,1-7H3/t25-,26+,28-,29-,30+,32-,33+,34-,35-,36-,37+,38-,39-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OMDRXXHSYNGMFW-ZUKJTSABSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 41, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "724.43977747"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C39H64O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "724.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOCOC1C(OC(C(C1OC)OCOCC)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5(C
6=CC(=O)OC6)O)OCOCC)C)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOCO[C@H]1[C@@H](O[C@H]([C@H]([C@@H]1OC)OCOCC)O[C@H]2CC[C
@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@]5(C6=CC(=O)OC6)O)OCOCC)C)C
)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 13, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "724.43977747"
}
},
count {
heavy-atom 51,
atom-chiral 13,
atom-chiral-def 13,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}